2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

C20H21N7OS2 — CID 3243260

IUPAC2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2nnc(C)s2)cc1
InChIInChI=1S/C20H21N7OS2/c1-13-6-8-15(9-7-13)27-17(11-16-5-4-10-26(16)3)23-25-20(27)29-12-18(28)21-19-24-22-14(2)30-19/h4-10H,11-12H2,1-3H3,(H,21,24,28)
InChIKeyZXAIDFVMOCWVLE-UHFFFAOYSA-N
MW439.57 g/mol
LogP3.40
Rot. Bonds7

About 2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 3243260) has the molecular formula C20H21N7OS2 and a molecular weight of 439.57 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID3243260
Molecular FormulaC20H21N7OS2
Molecular Weight439.57 g/mol
Exact Mass439.12
IUPAC Name2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2nnc(C)s2)cc1
InChIInChI=1S/C20H21N7OS2/c1-13-6-8-15(9-7-13)27-17(11-16-5-4-10-26(16)3)23-25-20(27)29-12-18(28)21-19-24-22-14(2)30-19/h4-10H,11-12H2,1-3H3,(H,21,24,28)
InChIKeyZXAIDFVMOCWVLE-UHFFFAOYSA-N
XLogP3.40
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (CID 3243260) is 2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2nnc(C)s2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is ZXAIDFVMOCWVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7OS2/c1-13-6-8-15(9-7-13)27-17(11-16-5-4-10-26(16)3)23-25-20(27)29-12-18(28)21-19-24-22-14(2)30-19/h4-10H,11-12H2,1-3H3,(H,21,24,28).
What are the key properties of 2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 439.57 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 3243260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).